NP-MRD: Showing NP-Card for 1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone (NP0210998)

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Record Information

Version

2.0

Created at

2022-09-05 09:04:38 UTC

Updated at

2022-09-05 09:04:38 UTC

NP-MRD ID

NP0210998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone

Description

CHEMBL258395 belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone is found in Melicope semecarpifolia. Based on a literature review very few articles have been published on CHEMBL258395.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
   -4.9831   -0.0868   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    0.6423   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    2.1472   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131    0.1081    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -1.3592    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -1.7598    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -1.3565    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -1.8138   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -0.5169    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.0875    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -0.4832    1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -0.1949    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.5786    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.3024    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494   -0.6854    1.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.3874   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    0.6616   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493    0.2855    0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    1.3770   -1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268    1.5675   -2.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.7603   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    1.4521   -2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    0.4784   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -0.3948   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.9949   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    0.5377   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    2.5722   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412    2.4792   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197    2.4689    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    0.7014    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -1.9097   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -1.6398    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -1.2700    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -2.8557    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -2.5609   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -0.9917   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -2.3276   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -0.1625    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -0.4560   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    1.0343    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.1177    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913   -1.1814    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    2.3837   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119    0.8553   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    1.6454   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    1.7499   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.7925   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  2  0
 23 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 15 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
M  END


  Mrv1652309052211042D          

 23 23  0  0  0  0            999 V2000
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\COC1=CC(O)=C(C(=O)CO)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-14-9-15(20)18(16(21)10-14)17(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3/b13-7+

> <INCHI_KEY>
HRBQGYXWJRGACU-NTUHNPAUSA-N

> <FORMULA>
C18H24O5

> <MOLECULAR_WEIGHT>
320.385

> <EXACT_MASS>
320.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87928525405818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethan-1-one

> <JCHEM_LOGP>
4.269803744333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.081674553771043

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.767611515936464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3707388541899554

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
91.5088

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   12                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₅

Average Mass

320.3850 Da

Monoisotopic Mass

320.16237 Da

IUPAC Name

1-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethan-1-one

Traditional Name

1-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\COC1=CC(O)=C(C(=O)CO)C(O)=C1

InChI Identifier

InChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-14-9-15(20)18(16(21)10-14)17(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3/b13-7+

InChI Key

HRBQGYXWJRGACU-NTUHNPAUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melicope semecarpifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Phenoxy compound
Benzoyl
Aryl alkyl ketone
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Alpha-hydroxy ketone
Ether
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.27	ChemAxon
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.51 m³·mol⁻¹	ChemAxon
Polarizability	35.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23314399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44448130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone (NP0210998)

MOL for NP0210998 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone)

3D MOL for NP0210998 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone)

3D SDF for NP0210998 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone)

3D-SDF for NP0210998 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone)

PDB for NP0210998 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone)

3D PDB for NP0210998 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone)

SMILES for NP0210998 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone)

INCHI for NP0210998 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone)

Structure for NP0210998 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone)

3D Structure for NP0210998 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxyphenyl)-2-hydroxyethanone)